MassBank Record: UF414401



 Michler`s ketone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF414401
RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4144

CH$NAME: Michler`s ketone CH$NAME: Bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H20N2O CH$EXACT_MASS: 268.1576 CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 96-98-0 CH$LINK: CHEBI 82347 CH$LINK: KEGG C19266 CH$LINK: PUBCHEM CID:7031 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6764
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.805 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 269.1656 MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0002-0900000000-c9ceeb3142a06a5adf48 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.89 79.0546 C6H7+ 1 79.0542 4.82 91.0547 C7H7+ 1 91.0542 4.99 103.0547 C8H7+ 1 103.0542 4.38 105.0578 C7H7N+ 1 105.0573 4.99 118.0656 C8H8N+ 1 118.0651 3.6 148.0763 C9H10NO+ 1 148.0757 3.96 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 77.0387 14000.7 1 79.0546 48198.6 4 91.0547 24391.6 2 103.0547 15776.3 1 105.0578 41623.1 4 118.0656 14947.7 1 148.0763 10009960 999 //